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4-(1-Methylethyl)Cyclohexanecarboxylic Acid
CAS: 62067-45-2 | C10H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62067-45-2
Molecular Formula:
C10H18O2
Molecular Mass:
170.25 g/mol
Names and Synonyms:
4-(1-Methylethyl)Cyclohexanecarboxylic Acid
Cyclohexanecarboxylic acid, 4-(1-methylethyl)-
Cyclohexanecarboxylic acid, 4-isopropyl-
4-(1-Methylethyl)cyclohexanecarboxylic acid
4-Isopropylcyclohexanecarboxylic acid
NSC 28951
Identifiers:
SMILES:
CC(C)C1CCC(C(=O)O)CC1
InChI:
InChI=1S/C10H18O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)
Key Properties
Boiling Point
133 °C @ Press: 2.5 Torr
CAS Common Chemistry
Melting Point
94 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.25 g/mol | CAS Common Chemistry |
| 170.25199999999998 g/mol | RDKit | |
| 170.130679816 g/mol | RDKit | |
| Boiling Point | 133 °C @ Press: 2.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1CCC(CC1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=YRQKWRUZZCBSIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94 °C | CAS Common Chemistry |
| Name | 4-(1-Methylethyl)cyclohexanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.5334000000000003 | RDKit |
| Molar Refractivity | 47.92180000000002 | RDKit |
